Structure of PDB 5ia2 Chain A Binding Site BS01

Receptor Information
>5ia2 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAG
YTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALD
KFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNL
VCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVW
SFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMM
QCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFD
Ligand information
Ligand IDL66
InChIInChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
InChIKeyJTWMOWRMSZZHDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2cn3c4c(nc3n2c5ccccc5OC)N(C(=O)NC4=O)C)O
CACTVS 3.370COc1ccccc1n2c(cn3c2nc4N(C)C(=O)NC(=O)c34)c5cc(O)ccc5C
ACDLabs 12.01O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3cc(O)ccc3C)c4)c5ccccc5OC
FormulaC22 H19 N5 O4
Name7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
ChEMBLCHEMBL566515
DrugBank
ZINCZINC000045245466
PDB chain5ia2 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ia2 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.619 Å
Binding residue
(original residue number in PDB)		I619 V627 A644 E663 T692 Y694 M695 G698 L746 D757
Binding residue
(residue number reindexed from 1)		I22 V30 A43 E62 T91 Y93 M94 G97 L145 D156
Annotation score1
Binding affinityMOAD: Kd=19nM
PDBbind-CN: -logKd/Ki=7.72,Kd=19nM
BindingDB: IC50=2.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 D165 P179
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ia2, PDBe:5ia2, PDBj:5ia2
PDBsum5ia2
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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